N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine

C23H30ClN7 — CID 70693382

IUPACN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine
SMILESCc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H30ClN7/c1-17-15-22(29-23(28-17)31-13-11-30(2)12-14-31)27-9-4-3-8-25-20-7-10-26-21-16-18(24)5-6-19(20)21/h5-7,10,15-16H,3-4,8-9,11-14H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyWORBHNIEIGWBJJ-UHFFFAOYSA-N
MW440.00 g/mol
LogP4.04
Rot. Bonds8

About N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine

N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine (PubChem CID 70693382) has the molecular formula C23H30ClN7 and a molecular weight of 440.00 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine
PubChem CID70693382
Molecular FormulaC23H30ClN7
Molecular Weight440.00 g/mol
Exact Mass439.23
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine
SMILESCc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H30ClN7/c1-17-15-22(29-23(28-17)31-13-11-30(2)12-14-31)27-9-4-3-8-25-20-7-10-26-21-16-18(24)5-6-19(20)21/h5-7,10,15-16H,3-4,8-9,11-14H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyWORBHNIEIGWBJJ-UHFFFAOYSA-N
XLogP4.04
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.00
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine (CID 70693382) is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine is Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine?
The InChIKey is WORBHNIEIGWBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7/c1-17-15-22(29-23(28-17)31-13-11-30(2)12-14-31)27-9-4-3-8-25-20-7-10-26-21-16-18(24)5-6-19(20)21/h5-7,10,15-16H,3-4,8-9,11-14H2,1-2H3,(H,25,26)(H,27,28,29).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine?
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine has a molecular weight of 440.00 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine is sourced from PubChem (CID 70693382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).